[Wien] Top surface layer seems to be isolated from the rest of the system
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Jun 25 08:29:54 CEST 2021
Dear Wien2k Users,
I am trying to relax the WO3 surface structure (1x1x5 with 15 Ang vacuum).
The bulk structure crystallizes in 221 SG.
Then I created the 1x1x5 layered structure and relaxed the top two layers
with the bottom three layers kept fixed.
I see after relaxation, the top layer detached from the system (the W-O
bond length increased from 1.9 to 2.3 Ang), you can see from the PDF
provided with this email.
I have tried with QE as well and the same problem I faced there.
I am wondering if someone has faced a similar experience and would like to
share his/her experience with me to tackle this issue.
I have used a different strategy: with U, with U, with dipole correction,
without dipole correction, vacuum up to 30Ang.
As the bulk system is a high symmetry system, is it the reason due to
the symmetry? If so then how one can handle it?
I am providing the required information here in the tar file (PLEASE
DOWNLOAD FROM HERE <https://we.tl/t-0vedkrUS54>).
I would appreciate it if someone shares their experience with me.
Regards
Bhamu
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